1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde

C10H10ClN3O — CID 130909112

IUPAC1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESCn1cc(Cl)c(Cn2cccc2C=O)n1
InChIInChI=1S/C10H10ClN3O/c1-13-5-9(11)10(12-13)6-14-4-2-3-8(14)7-15/h2-5,7H,6H2,1H3
InChIKeyQRTQRKXWXBEWLK-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.74
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde

1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 130909112) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID130909112
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESCn1cc(Cl)c(Cn2cccc2C=O)n1
InChIInChI=1S/C10H10ClN3O/c1-13-5-9(11)10(12-13)6-14-4-2-3-8(14)7-15/h2-5,7H,6H2,1H3
InChIKeyQRTQRKXWXBEWLK-UHFFFAOYSA-N
XLogP1.74
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde (CID 130909112) is 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde is Cn1cc(Cl)c(Cn2cccc2C=O)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is QRTQRKXWXBEWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-13-5-9(11)10(12-13)6-14-4-2-3-8(14)7-15/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde?
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 223.66 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 130909112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).